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Enable fox replacement.
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ye-luo committed Jul 11, 2022
1 parent d8b2441 commit 776b476
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Showing 2 changed files with 10 additions and 2 deletions.
1 change: 1 addition & 0 deletions CMakeLists.txt
Original file line number Diff line number Diff line change
Expand Up @@ -59,6 +59,7 @@ target_link_libraries(pw2qmcpack_exe
qe_modules
qe_fftx
qe_upflib
qe_fox
qe_xclib
pw2qmcpack_esh5)

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11 changes: 9 additions & 2 deletions src/pw2qmcpack.f90
Original file line number Diff line number Diff line change
Expand Up @@ -189,7 +189,11 @@ SUBROUTINE compute_qmcpack(write_psir, expand_kp, debug)
use fft_interfaces, ONLY : invfft, fwfft
USE dfunct, ONLY : newd
USE symm_base, ONLY : nsym, s, ft
#if defined(__fox)
USE Fox_wxml
#else
USE wxml
#endif

IMPLICIT NONE
LOGICAL :: write_psir, expand_kp, debug
Expand Down Expand Up @@ -436,7 +440,8 @@ SUBROUTINE compute_qmcpack(write_psir, expand_kp, debug)

tmp = TRIM( tmp_dir ) // TRIM( prefix )// '.ptcl.xml'
CALL xml_OpenFile(filename = TRIM(tmp), XF = xmlfile, PRETTY_PRINT = .true., &
REPLACE = .true., NAMESPACE = .true.)
REPLACE = .true., NAMESPACE = .true., IOSTAT=ios)
IF ( ios/=0 ) CALL errore('pw2qmcpack', 'Failed to open/create '//TRIM(tmp), ABS(ios))

CALL xml_NewElement(xmlfile, "qmcsystem")
CALL xml_NewElement(xmlfile, "simulationcell")
Expand Down Expand Up @@ -600,7 +605,9 @@ SUBROUTINE compute_qmcpack(write_psir, expand_kp, debug)
! ENDIF
tmp = TRIM( tmp_dir ) // TRIM( prefix )// '.wfs.xml'
CALL xml_OpenFile(filename = TRIM(tmp), XF = xmlfile, PRETTY_PRINT = .true., &
REPLACE = .true., NAMESPACE = .true.)
REPLACE = .true., NAMESPACE = .true., IOSTAT=ios)
IF ( ios/=0 ) CALL errore('pw2qmcpack', 'Failed to open/create '//TRIM(tmp), ABS(ios))

CALL xml_NewElement(xmlfile, "qmcsystem")
! <wavefunction name="psi0">
CALL xml_NewElement(xmlfile, "wavefunction")
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